CID 459713

8-acetamido-5-amino-6-(methylthio)quinoline

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

CC(=O)NC1=CC(=C(C2=C1N=CC=C2)N)SC

InChI

InChI=1S/C12H13N3OS/c1-7(16)15-9-6-10(17-2)11(13)8-4-3-5-14-12(8)9/h3-6H,13H2,1-2H3,(H,15,16)

InChIKey

KSICPQPXAOXQCU-UHFFFAOYSA-N

Compound name

N-(5-amino-6-methylsulfanylquinolin-8-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 247.07793 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.085206	152.5
[M+Na]+	270.067148	161.3
[M-H]-	246.070654	155.7
[M+NH4]+	265.111753	169.8
[M+K]+	286.041088	156.7
[M+H-H2O]+	230.075190	145.6
[M+HCOO]-	292.076131	170.1
[M+CH3COO]-	306.091781	198.3
[M+Na-2H]-	268.052596	156.4
[M]+	247.07738142	153.9
[M]-	247.07847858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe